Vibrational Frequencies calculated at HF/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3714 |
3355 |
25.82 |
122.69 |
0.34 |
0.50 |
2 |
A' |
2437 |
2201 |
566.53 |
71.85 |
0.33 |
0.50 |
3 |
A' |
1436 |
1298 |
55.76 |
13.57 |
0.54 |
0.70 |
4 |
A' |
1187 |
1073 |
260.33 |
3.70 |
0.02 |
0.04 |
5 |
A' |
562 |
508 |
20.50 |
0.75 |
0.61 |
0.75 |
6 |
A" |
673 |
608 |
5.04 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5004.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4521.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.659 |
|
|
|
2 |
N |
0.687 |
|
|
|
3 |
N |
-0.369 |
|
|
|
4 |
H |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.850 |
-0.041 |
0.000 |
1.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.224 |
-2.935 |
0.000 |
y |
-2.935 |
-19.641 |
0.000 |
z |
0.000 |
0.000 |
-17.278 |
|
Traceless |
| x | y | z |
x |
3.235 |
-2.935 |
0.000 |
y |
-2.935 |
-3.391 |
0.000 |
z |
0.000 |
0.000 |
0.155 |
|
Polar |
3z2-r2 | 0.310 |
x2-y2 | 4.417 |
xy | -2.935 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.819 |
-0.219 |
0.000 |
y |
-0.219 |
5.615 |
0.000 |
z |
0.000 |
0.000 |
1.533 |
<r2> (average value of r
2) Å
2
<r2> |
27.777 |
(<r2>)1/2 |
5.270 |